Spin configuration in transiesta

Asked by Emerald James on 2019-08-15

Hello,

I'm trying to calculate spin polarised current with parallel and anti-parallel configuration of electrodes using transiesta.

First, I generated the TSHS files for individual electrodes using transiesta. At this point, all my atoms (in the FDF file) belong to the electrode and I can set DM.InitSpin.AF flag to true/false to define spin; hence defining the magnetic orientation of the electrode.

Next, I generate the TSHS of the device using transiesta with the help of above generated TSHS files for individual electrodes. At this point I am confused whether/how to specify magnetic orientation of the electrodes. Do I have to use the Dm.InitSpin block to specify the magnetic orientation of each atoms in my electrode? Or will it already pickup the orientation from the outputs (TSHS files) of the previous calculations?

Another question here is, whether I should specify magnetic orientation for atoms (same species as electrode) in the scattering region (added for bulk effect)?

Thanks and Regards,
Em

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
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Solved by:
Emerald James
Solved:
2019-08-16
Last query:
2019-08-16
Last reply:
2019-08-15
Nick Papior (nickpapior) said : #1

Yes, also specify DM.InitSpin in device calculation, and yes, also for the extended electrode region.

Emerald James (emarald-james) said : #2

Thank you Nick :)